2-(3,5-dimethyl-4-{3-methyl-1-[(3-methylphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 636843
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c([nH]c(n1)c1c(nn(c1C)CCO)C)c(nn2Cc1cc(ccc1)C)C
• Canonical SMILES: OCCn1nc(c(c1C)c1nc2c([nH]1)c(nn2Cc1cccc(c1)C)C)C
• InChI: InChI=1S/C20H24N6O/c1-12-6-5-7-16(10-12)11-26-20-18(14(3)24-26)21-19(22-20)17-13(2)23-25(8-9-27)15(17)4/h5-7,10,27H,8-9,11H2,1-4H3,(H,21,22)
• InChIKey: MWQCMPXFJYWIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-4-{3-methyl-1-[(3-methylphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3,5-dimethyl-4-{3-methyl-1-[(3-methylphenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}pyrazol-1-yl)ethanol
• 别名: 2-{3,5-dimethyl-4-[3-methyl-1-(3-methylbenzyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 8.681851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1485572
• LogD (pH = 7.4): 2.141594
• Log P: 2.1611013
• 摩尔折射率: 138.3578 cm^3
• 极化性: 40.49608 Å^3
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.07
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5